CDPL.Chem.ResonanceStructureGenerator Class Reference

ResonanceStructureGenerator. More...

Inheritance diagram for CDPL.Chem.ResonanceStructureGenerator:

Classes
class	StructureData

Public Member Functions
None	__init__ ()
	Constructs the ResonanceStructureGenerator instance.
None	__init__ (ResonanceStructureGenerator gen)
	Initializes a copy of the ResonanceStructureGenerator instance gen. More...
int	getObjectID ()
	Returns the numeric identifier (ID) of the wrapped C++ class instance. More...
ResonanceStructureGenerator	assign (ResonanceStructureGenerator gen)
	Replaces the current state of self with a copy of the state of the ResonanceStructureGenerator instance gen. More...
bool	octetRuleViolationsMinimized ()
None	minimizeOctetRuleViolations (bool minimize)
bool	sp1GeometryViolationsMinimized ()
None	minimizeSP1GeometryViolations (bool minimize)
bool	carbonBond12ChargesMinimized ()
None	minimizeCarbonBond12Charges (bool minimize)
Util.BitSet	getOctetRuleCheckAtomTypes ()
int	getChargeCountWindow ()
None	setChargeCountWindow (int win_size)
int	getMaxNumGeneratedStructures ()
None	setMaxNumGeneratedStructures (int max_num)
None	generate (MolecularGraph molgraph)
	Generates all unique resonanceStructures of the molecular graph molgraph. More...
int	getNumStructures ()
StructureData	getStructureData (int idx)
StructureData	__getitem__ (int idx)
int	__len__ ()

Properties
	objectID = property(getObjectID)
	numStructures = property(getNumStructures)
	minOctetRuleViolations = property(octetRuleViolationsMinimized, minimizeOctetRuleViolations)
	minSP1GeometryViolations = property(sp1GeometryViolationsMinimized, minimizeSP1GeometryViolations)
	minCarbonBond12Charges = property(carbonBond12ChargesMinimized, minimizeCarbonBond12Charges)
	octetRuleCheckAtomTypes = property(getOctetRuleCheckAtomTypes)
	chargeCountWindow = property(getChargeCountWindow, setChargeCountWindow)
	maxNumGeneratedStructures = property(getMaxNumGeneratedStructures, setMaxNumGeneratedStructures)

Detailed Description

ResonanceStructureGenerator.

Constructor & Destructor Documentation

__init__()

None CDPL.Chem.ResonanceStructureGenerator.__init__

(

ResonanceStructureGenerator

gen

)

Initializes a copy of the ResonanceStructureGenerator instance gen.

Parameters

gen	The ResonanceStructureGenerator instance to copy.

Member Function Documentation

getObjectID()

int CDPL.Chem.ResonanceStructureGenerator.getObjectID

(

)

Returns the numeric identifier (ID) of the wrapped C++ class instance.

Different Python ResonanceStructureGenerator instances may reference the same underlying C++ class instance. The commonly used Python expression a is not b thus cannot tell reliably whether the two ResonanceStructureGenerator instances a and b reference different C++ objects. The numeric identifier returned by this method allows to correctly implement such an identity test via the simple expression a.getObjectID() != b.getObjectID().

Returns

The numeric ID of the internally referenced C++ class instance.

assign()

ResonanceStructureGenerator CDPL.Chem.ResonanceStructureGenerator.assign

(

ResonanceStructureGenerator

gen

)

Replaces the current state of self with a copy of the state of the ResonanceStructureGenerator instance gen.

Parameters

gen	The ResonanceStructureGenerator instance to copy.

Returns

self

octetRuleViolationsMinimized()

bool CDPL.Chem.ResonanceStructureGenerator.octetRuleViolationsMinimized

(

)

Returns

minimizeOctetRuleViolations()

None CDPL.Chem.ResonanceStructureGenerator.minimizeOctetRuleViolations

(

bool

minimize

)

Parameters

minimize

sp1GeometryViolationsMinimized()

bool CDPL.Chem.ResonanceStructureGenerator.sp1GeometryViolationsMinimized

(

)

Returns

minimizeSP1GeometryViolations()

None CDPL.Chem.ResonanceStructureGenerator.minimizeSP1GeometryViolations

(

bool

minimize

)

Parameters

minimize

carbonBond12ChargesMinimized()

bool CDPL.Chem.ResonanceStructureGenerator.carbonBond12ChargesMinimized

(

)

Returns

minimizeCarbonBond12Charges()

None CDPL.Chem.ResonanceStructureGenerator.minimizeCarbonBond12Charges

(

bool

minimize

)

Parameters

minimize

getOctetRuleCheckAtomTypes()

Util.BitSet CDPL.Chem.ResonanceStructureGenerator.getOctetRuleCheckAtomTypes

(

)

Returns

getChargeCountWindow()

int CDPL.Chem.ResonanceStructureGenerator.getChargeCountWindow

(

)

Returns

setChargeCountWindow()

None CDPL.Chem.ResonanceStructureGenerator.setChargeCountWindow

(

int

win_size

)

Parameters

win_size

getMaxNumGeneratedStructures()

int CDPL.Chem.ResonanceStructureGenerator.getMaxNumGeneratedStructures

(

)

Returns

setMaxNumGeneratedStructures()

None CDPL.Chem.ResonanceStructureGenerator.setMaxNumGeneratedStructures

(

int

max_num

)

Parameters

max_num

generate()

None CDPL.Chem.ResonanceStructureGenerator.generate

(

MolecularGraph

molgraph

)

Generates all unique resonanceStructures of the molecular graph molgraph.

Parameters

molgraph

The molecular graph for which to generate the resonanceStructures.

getNumStructures()

int CDPL.Chem.ResonanceStructureGenerator.getNumStructures

(

)

Returns

getStructureData()

StructureData CDPL.Chem.ResonanceStructureGenerator.getStructureData

(

int

idx

)

Parameters

idx

Returns

__getitem__()

StructureData CDPL.Chem.ResonanceStructureGenerator.__getitem__

(

int

idx

)

Parameters

idx

Returns

__len__()

int CDPL.Chem.ResonanceStructureGenerator.__len__

(

)

Returns